Gaussian 09 GINC-KIMIK2019 CBGUSER 000269770 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 157.55599999999998 0 1 AuxInfo=1/0/N:10,11,4,9,8,6,5,7,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2/rA:23ClN2C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;;s3s5;s2;s5s7;s1s4;s5;s7;s4;s4;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-384.inp" -scrdir="/scratch/" chk=000269770.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 10 11 11 11 9 3 7 4 6 9 12 13 6 8 10 14 8 11 15 16 17 18 19 20 21 22 23 1.7991 1.3657 1.3631 1.5081 1.4016 1.5204 1.1114 1.117 1.4053 1.4 1.4918 1.0874 1.4093 1.4937 1.085 1.1059 1.1077 1.1009 1.0977 1.1003 1.1027 1.0988 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 2 2 4 3 3 3 9 9 12 6 6 8 3 3 5 2 2 8 5 5 7 1 1 1 4 4 16 5 5 5 18 18 19 7 7 7 21 21 22 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 4 6 6 9 12 13 12 13 13 8 10 10 5 14 14 8 11 11 7 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 118.2878 115.7853 122.5603 121.6541 111.8433 109.9077 109.5888 111.0263 108.9488 105.308 118.9601 119.9383 121.1016 118.9077 120.3853 120.7007 122.1737 116.9034 120.9228 119.1099 120.8498 120.0402 110.0279 106.8368 107.2627 111.6673 112.0744 108.7398 111.1205 113.022 111.2356 107.1065 106.8882 107.1525 111.8953 111.2638 111.2594 107.1795 107.1924 107.8223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 3 3 2 2 2 6 6 6 2 2 4 4 3 3 3 12 12 12 13 13 13 8 8 10 10 6 6 10 10 6 6 6 8 8 8 2 2 11 11 2 2 2 8 8 8 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 3 3 7 7 4 4 4 4 4 4 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 4 6 8 11 9 12 13 9 12 13 5 14 5 14 1 16 17 1 16 17 1 16 17 3 14 3 14 7 15 7 15 18 19 20 18 19 20 5 15 5 15 21 22 23 21 22 23 179.843 0.0255 0.0007 -179.9858 100.9048 -135.2961 -20.0244 -79.2759 44.5231 159.7948 -0.1472 -179.2354 -179.9541 0.9577 77.7926 -163.747 -41.4602 -45.3752 73.0851 -164.6281 -160.9074 -42.4471 79.8397 0.2391 179.3243 -179.7562 -0.671 -0.215 179.8712 179.7802 -0.1336 59.0372 179.4854 -59.9239 -120.958 -0.5098 120.0809 0.0962 -179.9893 -179.9178 -0.0033 0.0425 119.9094 -119.8378 -179.9442 -60.0773 60.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22002 LenC2= 4206 LenP2D= 14347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.51D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00491 0.00626 0.00851 0.01517 0.01587 0.01986 0.02030 0.02036 0.02141 0.02150 0.02371 0.04281 0.05138 0.05747 0.05906 0.07186 0.07286 0.07318 0.07405 0.09294 0.12961 0.14697 0.15680 0.15980 0.16000 0.16000 0.16005 0.16014 0.16044 0.16072 0.16131 0.19891 0.21881 0.23519 0.23605 0.24353 0.24979 0.25034 0.25212 0.26220 0.30802 0.31968 0.32478 0.32548 0.32900 0.33037 0.33195 0.33381 0.33617 0.33617 0.33746 0.33823 0.33916 0.34260 0.35273 0.35671 0.41286 0.43366 0.44906 0.45902 0.50765 0.51732 RFO step: Lambda=-3.65223905D-08. 1 2 3 0.00208394 0.00000326 0.00000000 0.00000305 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.58830 2.59323 2.58117 2.87153 2.66423 2.89507 2.08573 2.09681 2.68462 2.67021 2.86484 2.07023 2.68608 2.86437 2.07132 2.07871 2.07792 2.09006 2.08466 2.08999 2.08045 2.09033 2.09017 2.06766 2.01049 2.13810 2.13458 1.96957 1.93876 1.88875 1.92290 1.85902 1.88065 2.04685 2.11093 2.12539 2.08981 2.09103 2.10227 2.12469 2.04291 2.11559 2.09926 2.09898 2.08494 1.93302 1.82953 1.84319 1.96311 1.94157 1.94656 1.93612 1.94851 1.93950 1.88394 1.86781 1.88484 1.91279 1.94261 1.94153 1.89749 1.89739 1.87070 -3.13583 0.00004 -0.00374 3.13959 1.08961 -3.02414 -0.96301 -2.04627 0.12316 2.18429 0.00178 -3.12608 3.13725 0.00938 1.23891 -3.00346 -0.80537 -0.93920 1.10161 -2.98348 -2.97424 -0.93343 1.26466 0.00008 3.12786 -3.13472 -0.00694 -0.00362 3.14159 3.13112 -0.00686 1.05256 -3.12861 -1.02312 -2.08193 0.02009 2.12557 0.00564 -3.13954 -3.13776 0.00025 -0.00108 2.09845 -2.09980 -3.14095 -1.04142 1.04352 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00012 0.00001 -0.00001 -0.00006 0.00001 -0.00004 -0.00001 0.00006 -0.00001 0.00000 0.00006 0.00001 -0.00001 0.00011 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00007 0.00000 -0.00007 0.00018 -0.00010 -0.00003 -0.00005 -0.00006 0.00005 -0.00004 0.00004 0.00000 0.00003 -0.00010 0.00007 0.00003 -0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00012 -0.00001 -0.00017 -0.00003 0.00014 -0.00007 -0.00007 -0.00004 0.00005 0.00005 0.00009 -0.00011 -0.00005 -0.00006 0.00013 0.00009 0.00001 -0.00024 -0.00011 0.00000 -0.00013 -0.00218 -0.00218 -0.00219 -0.00231 -0.00231 -0.00232 0.00017 0.00019 0.00030 0.00032 -0.00033 -0.00031 -0.00028 -0.00030 -0.00028 -0.00025 -0.00030 -0.00028 -0.00025 -0.00010 -0.00012 -0.00001 -0.00003 0.00000 0.00001 -0.00010 -0.00009 0.00134 0.00131 0.00135 0.00145 0.00141 0.00145 0.00006 0.00005 0.00019 0.00018 0.00033 0.00039 0.00033 0.00020 0.00026 0.00020 -0.00008 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00006 0.00001 0.00005 -0.00006 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00006 -0.00001 0.00007 -0.00006 0.00001 0.00006 0.00000 0.00002 -0.00004 0.00003 -0.00003 0.00002 -0.00001 0.00019 -0.00022 -0.00005 0.00003 0.00013 0.00012 -0.00017 -0.00008 -0.00009 -0.00012 -0.00020 0.00009 0.00002 0.00007 0.00005 0.00004 -0.00003 -0.00005 -0.00006 0.00003 0.00001 0.00000 0.00008 0.00016 0.00015 0.00023 -0.00011 -0.00014 -0.00018 -0.00022 0.00295 0.00283 0.00294 0.00303 0.00290 0.00302 0.00018 0.00022 0.00001 0.00005 0.00059 0.00064 0.00065 0.00076 0.00080 0.00082 -0.00020 -0.00002 0.00000 -0.00008 0.00003 -0.00003 0.00000 0.00004 -0.00005 0.00002 0.00006 0.00002 -0.00003 0.00010 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00006 0.00016 -0.00004 -0.00002 0.00000 -0.00012 0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00009 0.00008 0.00003 -0.00007 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00010 -0.00001 -0.00018 0.00000 0.00012 -0.00013 -0.00008 0.00002 -0.00001 0.00006 0.00016 -0.00011 -0.00003 -0.00010 0.00015 0.00006 0.00003 -0.00025 0.00008 -0.00022 -0.00018 -0.00214 -0.00205 -0.00208 -0.00247 -0.00238 -0.00241 0.00004 -0.00002 0.00040 0.00034 -0.00026 -0.00026 -0.00023 -0.00033 -0.00032 -0.00030 -0.00027 -0.00027 -0.00025 -0.00002 0.00003 0.00015 0.00021 -0.00011 -0.00014 -0.00028 -0.00031 0.00430 0.00413 0.00429 0.00448 0.00431 0.00447 0.00024 0.00027 0.00020 0.00023 0.00092 0.00102 0.00098 0.00096 0.00106 0.00102 3.58811 2.59321 2.58117 2.87146 2.66426 2.89503 2.08574 2.09685 2.68457 2.67023 2.86490 2.07024 2.68605 2.86447 2.07132 2.07870 2.07790 2.09008 2.08465 2.08994 2.08043 2.09031 2.09017 2.06761 2.01053 2.13812 2.13452 1.96973 1.93872 1.88872 1.92290 1.85890 1.88066 2.04682 2.11098 2.12537 2.08982 2.09094 2.10235 2.12472 2.04283 2.11563 2.09928 2.09899 2.08491 1.93300 1.82963 1.84317 1.96293 1.94157 1.94668 1.93599 1.94843 1.93952 1.88393 1.86787 1.88500 1.91268 1.94258 1.94144 1.89764 1.89745 1.87074 -3.13608 0.00012 -0.00395 3.13941 1.08746 -3.02619 -0.96509 -2.04875 0.12078 2.18188 0.00183 -3.12610 3.13765 0.00972 1.23865 -3.00372 -0.80560 -0.93952 1.10129 -2.98378 -2.97451 -0.93370 1.26441 0.00006 3.12789 -3.13457 -0.00673 -0.00373 3.14145 3.13084 -0.00717 1.05686 -3.12447 -1.01883 -2.07745 0.02440 2.13005 0.00588 -3.13928 -3.13756 0.00048 -0.00016 2.09947 -2.09881 -3.14000 -1.04037 1.04453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.008480 0.002084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.438568e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 10 11 11 11 9 3 7 4 6 9 12 13 6 8 10 14 8 11 15 16 17 18 19 20 21 22 23 1.8988 1.3723 1.3659 1.5195 1.4099 1.532 1.1037 1.1096 1.4206 1.413 1.516 1.0955 1.4214 1.5158 1.0961 1.1 1.0996 1.106 1.1032 1.106 1.1009 1.1062 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 2 2 4 3 3 3 9 9 12 6 6 8 3 3 5 2 2 8 5 5 7 1 1 1 4 4 16 5 5 5 18 18 19 7 7 7 21 21 22 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 4 6 6 9 12 13 12 13 13 8 10 10 5 14 14 8 11 11 7 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 118.4679 115.1925 122.504 122.3026 112.8479 111.0829 108.2172 110.1738 106.5141 107.7531 117.2757 120.9472 121.7759 119.7371 119.8071 120.4511 121.7356 117.0498 121.2145 120.279 120.2624 119.4583 110.7538 104.8244 105.6068 112.4777 111.2435 111.5298 110.9318 111.6411 111.1249 107.9419 107.0178 107.9935 109.595 111.3034 111.2416 108.718 108.7123 107.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 7 7 3 3 2 2 2 6 6 6 2 2 4 4 3 3 3 12 12 12 13 13 13 8 8 10 10 6 6 10 10 6 6 6 8 8 8 2 2 11 11 2 2 2 8 8 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 7 7 4 4 4 4 4 4 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 4 6 8 11 9 12 13 9 12 13 5 14 5 14 1 16 17 1 16 17 1 16 17 3 14 3 14 7 15 7 15 18 19 20 18 19 20 5 15 5 15 21 22 23 21 22 -179.6698 0.0023 -0.2141 179.8851 62.43 -173.2705 -55.1767 -117.2428 7.0567 125.1505 0.1022 -179.1115 179.7512 0.5375 70.9844 -172.0858 -46.1443 -53.812 63.1177 -170.9407 -170.4116 -53.4818 72.4597 0.0046 179.2132 -179.6061 -0.3975 -0.2074 179.9997 179.3999 -0.393 60.3073 -179.2559 -58.6205 -119.2857 1.1511 121.7865 0.323 -179.8825 -179.7804 0.0142 -0.0619 120.2322 -120.3094 -179.9633 -59.6692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:10,11,4,9,8,6,5,7,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2/rA:23ClN2C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;;s3s5;s2;s5s7;s1s4;s5;s7;s4;s4;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502736 0.000000 3.330664 1.365651 0.000000 2.724298 2.435420 1.508126 0.000000 4.564359 2.817048 2.417381 3.817152 0.000000 3.338413 2.426923 1.401643 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3.630134 4.300498 5.057888 0.000000 5.907322 4.368913 3.844459 5.122049 1.516008 2.555695 3.860686 2.559490 6.084932 0.000000 6.079420 2.458917 3.724934 4.894964 3.854358 4.296322 1.515761 2.559507 5.253444 5.118791 0.000000 2.956137 3.375798 2.175740 1.103723 4.092695 2.678361 4.520730 4.827694 2.175208 5.115085 5.827230 0.000000 3.789651 2.676428 2.143457 1.109586 4.480580 3.292516 3.977963 4.732716 2.131809 5.791077 4.977861 1.787801 0.000000 3.857652 3.418896 2.173324 2.786530 2.189951 1.095517 3.875700 3.423938 3.869844 2.778341 5.390526 2.442981 3.585239 0.000000 6.371092 3.413844 3.863130 5.380168 2.181539 3.424511 2.180426 1.096096 6.108323 2.784830 2.767201 5.913538 5.797694 4.349629 0.000000 2.425794 3.997402 3.504046 2.201282 5.824286 4.574850 5.313809 6.114709 1.100005 7.070930 6.191509 2.568660 2.453893 4.674193 7.174547 0.000000 2.436837 2.675091 2.715733 2.185606 4.896218 3.950138 3.865411 4.840589 1.099585 6.282885 4.559730 3.092204 2.562929 4.444272 5.819514 1.818481 0.000000 5.607723 4.869599 4.202478 5.335902 2.172461 2.878071 4.493377 3.282428 6.126878 1.106015 5.780518 5.217007 6.157407 2.839078 3.544378 7.093485 6.398111 0.000000 6.765229 4.887998 4.627022 6.012127 2.179165 3.474905 4.090301 2.672817 6.924816 1.103156 5.106794 6.114957 6.625949 3.848163 2.438192 7.951309 6.992541 1.786598 0.000000 6.421865 4.879482 4.201838 5.331907 2.174859 2.869965 4.511132 3.298707 6.479009 1.105976 5.804803 5.163691 5.901550 2.825673 3.566074 7.382239 6.801778 1.778327 1.787152 0.000000 5.992382 2.512547 3.883855 4.768401 4.609605 4.761859 2.151479 3.456590 4.944067 5.987089 1.100928 5.800319 4.699480 5.823957 3.826248 5.766095 4.122759 6.605715 6.091596 6.628626 0.000000 7.052458 3.201542 4.384166 5.590684 4.218127 4.819413 2.177018 2.884390 6.137654 5.337941 1.106157 6.470737 5.549186 5.900459 2.828329 7.046104 5.506830 6.145781 5.185963 5.909653 1.793666 0.000000 6.308988 3.201274 4.382641 5.587236 4.215614 4.816609 2.176179 2.884177 5.759093 5.331627 1.106073 6.500262 5.816445 5.892955 2.829047 6.735523 5.002007 5.872323 5.185122 6.161831 1.793533 1.780420 0.000000 1.2658826 0.5815847 0.4661214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22002 LenC2= 4186 LenP2D= 14255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.36D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -864.127137716346 -864.200172762583 -0.073035046237 -864.325684699555 -0.125511936972 -864.326499385839 -0.000814686284 -864.332859897376 -0.006360511537 -864.333086347495 -0.000226450118 -864.333102209835 -0.000015862341 -864.333107607588 -0.000005397752 -864.333163564531 -0.000055956943 -864.333163649696 -0.000000085165 -864.333163640678 0.000000009017 -864.333163841150 -0.000000200472 -864.333163845337 -0.000000004187 -864.333163845590 -0.000000000253 -864.333163845595 -0.000000000005 -864.333163845611 -0.000000000015 -864.333163846 16 8.613908708958e+02 -3.362977198487e+03 9.721105981455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.52025001e-01 1.58771074e-01 -1.84193918e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003319788 -0.036265175 -0.006065920 0.001739044 0.002933096 0.002401564 0.004863638 0.006386242 -0.002561550 0.006583139 0.013586804 -0.008930738 -0.005389625 -0.003920648 -0.001974615 0.001522401 0.000287661 -0.000151833 0.004690572 0.000979453 0.001762604 0.003814535 0.002383568 0.001507811 0.012458036 0.023064895 0.016146588 -0.007937312 -0.009091054 -0.005072969 0.000561202 0.011911925 0.006620379 0.000928069 -0.002659234 0.004611741 -0.006496465 -0.004958217 0.002275903 0.001774044 -0.002835693 -0.002362230 -0.006908314 0.001204888 0.000065415 -0.002518565 -0.000413366 -0.001126357 0.001861426 0.001051498 -0.004104676 0.000907523 -0.003476700 0.000884640 -0.003254257 0.002412699 0.001089896 0.001120934 -0.001093260 -0.003774986 0.001858579 -0.003035438 -0.001585823 -0.004274387 0.002260383 -0.002467950 -0.004584429 -0.000714324 0.002813107 0.036265175 0.007103910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.341099647508 -864.341239398030 -0.000139750522 -864.341238343449 0.000001054581 -864.341240524163 -0.000002180714 -864.341278381448 -0.000037857285 -864.341278285692 0.000000095757 -864.341278480491 -0.000000194799 -864.341278599413 -0.000000118922 -864.341278608384 -0.000000008971 -864.341278608500 -0.000000000116 -864.341278608540 -0.000000000040 -864.341278608550 -0.000000000010 -864.341278609 12 8.609478300944e+02 -3.346217077853e+03 9.640591604445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.673771 -13.989295 -9.949089 -9.944215 -9.942342 -9.931325 -9.911202 -9.907473 -9.907255 -9.900961 -9.888507 -9.152473 -6.978038 -6.964773 -6.964506 -0.863123 -0.763712 -0.744203 -0.719054 -0.669570 -0.645118 -0.628134 -0.575556 -0.536866 -0.517557 -0.450479 -0.442746 -0.421347 -0.402348 -0.387209 -0.382925 -0.373072 -0.367925 -0.358962 -0.349791 -0.344434 -0.324942 -0.323490 -0.311264 -0.305517 -0.245175 -0.240939 -0.239081 -0.223558 -0.202109 -0.053626 -0.044620 -0.016273 0.075019 0.088219 0.092061 0.103750 0.110625 0.114548 0.133964 0.140159 0.148234 0.157176 0.162951 0.168812 0.171829 0.182774 0.190333 0.196008 0.203453 0.214972 0.238773 0.243207 0.244730 0.262935 0.267827 0.270645 0.282503 0.289468 0.297900 0.314612 0.328355 0.339093 0.349553 0.365025 0.378492 0.386816 0.392603 0.403049 0.420379 0.425770 0.434723 0.439021 0.460905 0.469134 0.480015 0.511941 0.539080 0.588932 0.596545 0.618345 0.631984 0.662403 0.672538 0.703625 0.739741 0.752329 0.785602 0.799662 0.844572 0.870015 0.877100 0.902180 0.928652 0.963506 0.968883 1.008553 1.032914 1.054257 1.058545 1.071557 1.100649 1.119277 1.125102 1.165749 1.186581 1.250428 1.271085 1.288776 1.343337 1.366776 1.455474 5.917284 5.928009 5.937700 8.661737 22.338366 22.490042 22.524936 22.565006 22.621627 22.640910 22.655540 22.686655 22.755405 31.553767 217.534330 137.017167 22.045559 15.958430 15.956373 15.955663 15.956450 15.955935 15.953576 15.953409 15.955883 15.955479 21.398252 20.479917 20.497166 20.497564 1.800998 2.101689 1.632756 1.900620 1.872242 1.525299 1.508914 1.684083 1.542213 1.563718 1.282812 1.100454 1.161621 1.138872 1.195398 1.184053 0.983588 1.285340 1.120154 1.213634 1.508651 1.292402 1.351119 1.405912 1.511652 1.891827 2.169175 1.863262 1.264957 1.879677 1.633439 1.462214 2.385394 1.687353 1.046042 1.031973 1.082388 1.114829 1.253716 1.125554 1.220407 1.113508 1.028344 1.063566 1.265088 0.913903 1.442998 1.129127 1.209145 1.346250 1.100091 1.447601 1.121844 1.522082 1.206408 1.415195 1.151170 1.373295 1.448162 1.425609 1.642745 1.743038 1.889937 1.967816 2.141624 1.850776 1.954665 1.901437 1.975513 1.782695 1.897893 2.314606 1.886769 2.461356 1.912806 2.104970 1.707187 2.021158 3.059814 3.181942 3.077925 2.266669 2.393389 2.484889 2.289572 2.833659 2.999420 2.547499 2.240193 2.838947 3.132951 3.081348 3.103457 2.911492 2.927198 3.017638 3.083369 2.983937 2.548103 2.703249 2.533111 2.700532 2.620613 2.688668 2.726951 2.738366 2.577321 2.663397 2.565079 2.835099 2.928320 4.011439 16.522108 16.542830 16.545118 34.756894 57.410532 57.414260 57.413460 57.403585 57.393250 57.385367 57.386167 57.393652 57.385506 80.069678 561.696021 8.609478300944D+02 PT1132.800S 2018-03-17T21:37:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl N C C C C C C C C C H H H H H H H H H H H H -0.030646 -0.041395 0.127082 -0.505544 0.479177 -0.429902 0.152424 -0.486187 -0.597659 -0.822970 -0.802909 0.240183 0.242405 0.263758 0.248779 0.270290 0.279748 0.239331 0.227806 0.236666 0.253269 0.228259 0.228035 0.00000 -9.93132 -9.91120 -9.90747 -9.90726 -9.90096 -9.88851 -9.15247 -6.97804 -6.96477 -6.96451 -0.86312 -0.76371 -0.74420 -0.71905 -0.66957 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22405 0.97380 1.01266 1.07892 0.92878 1.80132 1.78552 1.80069 0.22804 0.22916 0.22811 0.89839 0.69877 0.89002 0.95965 0.64443 0.96166 1.15974 0.83032 0.88466 0.75589 1.02887 0.97810 0.92513 0.08389 0.16828 0.24709 1.17444 0.81402 0.77058 0.35390 0.91692 0.83328 0.79759 -0.07281 0.07122 0.12467 1.17425 0.81414 0.72658 0.65654 0.87568 0.93533 0.87278 0.11503 0.22499 0.10276 1.17446 0.81404 0.76372 0.35516 0.91631 0.85290 0.79050 -0.18218 -0.03450 0.07989 1.17435 0.81398 0.74848 0.56917 0.91376 0.88191 0.83286 0.05456 0.22758 0.24580 1.17447 0.81405 0.77180 0.35300 0.87040 0.86335 0.80590 0.03200 0.03714 0.12845 1.17436 0.81400 0.74806 0.56522 0.93105 0.86830 0.82700 0.24287 0.12288 0.18059 1.17449 0.81411 0.73672 0.76666 0.93959 0.73007 0.90313 0.22077 0.12079 0.15660 1.17419 0.81431 0.72322 0.73416 0.90468 0.91286 0.91634 0.20585 0.20881 0.21029 1.17419 0.81430 0.72525 0.72180 0.94157 0.88755 0.90542 0.24664 0.17645 0.19586 0.51149 0.24940 0.50543 0.26643 0.51457 0.24261 0.51507 0.24613 0.51236 0.22656 0.50720 0.20265 0.50644 0.25410 0.51081 0.26255 0.50699 0.25872 0.50738 0.24230 0.50735 0.26596 0.50717 0.26440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl N C C C C C C C C C H H H H H H H H H H H H -0.087790 -0.061974 0.216191 -0.498087 0.469700 -0.462442 0.149436 -0.474320 -0.562928 -0.804706 -0.789028 0.239118 0.228138 0.242818 0.238805 0.261087 0.290148 0.239461 0.226641 0.234282 0.250317 0.226696 0.228436 0.00000 -5.81793197e-01 3.55935021e-01 -7.93487554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4788 0.9047 -2.0168 2.6595 -63.4559 -76.6398 -74.2658 3.4923 -2.2155 7.3915 7.9979 -5.1860 -2.8120 3.4923 -2.2155 7.3915 -31.2088 106.7011 -58.9031 -33.0639 42.6733 -23.5435 -17.8270 36.3181 -30.3793 4.4101 -1592.5039 -1097.2707 -654.2860 277.4252 -249.0619 288.0113 5.3998 -266.1217 4.2002 -498.9093 -400.7264 -297.9232 24.9535 -109.9177 104.4814 0 -864.3412786 4.468E-9 1.027E-5 5.9462681,-3.8556402,-2.0906279,2.596445,-1.6471879,5.4953806 C01 [X(C9H12Cl1N1)] -0.5817932 0.355935 -0.7934876 @ -0.000000162 0.000001456 -0.000003634 0.000023099 -0.000006859 -0.000009296 0.000001067 0.000012169 0.000020217 -0.000014861 -0.000003172 -0.000003527 0.000018450 -0.000007162 -0.000004340 -0.000014467 0.000009429 -0.000024146 -0.000021522 -0.000017037 0.000012012 0.000002115 -0.000002309 0.000021879 -0.000011063 0.000018798 -0.000008587 0.000005159 0.000016442 -0.000017933 -0.000003179 0.000001705 -0.000006908 0.000006578 0.000004843 -0.000006599 0.000000886 -0.000003235 0.000008730 0.000002375 0.000002138 -0.000008107 0.000000227 0.000001887 -0.000006038 0.000001782 -0.000004528 0.000004000 0.000001723 -0.000002095 0.000009326 -0.000012677 -0.000001740 0.000017587 0.000000903 0.000008579 -0.000013612 0.000013954 -0.000017083 0.000005909 -0.000000091 -0.000000136 0.000002612 -0.000004960 -0.000005149 0.000004624 0.000004663 -0.000006942 0.000005828 157.55599999999998 AuxInfo=1/0/N:10,11,4,9,8,6,5,7,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2/rA:23ClN2C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;;s3s5;s2;s5s7;s1s4;s5;s7;s4;s4;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000269770 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.55599999999998 0 1 AuxInfo=1/0/N:10,11,4,9,8,6,5,7,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2/rA:23ClN2C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;;s3s5;s2;s5s7;s1s4;s5;s7;s4;s4;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1005.inp" -scrdir="/scratch/" chk=000269770-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000036 0.109016 0.035025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.460897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.8688205881 142 324 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:10,11,4,9,8,6,5,7,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2/rA:23ClN2C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;;s3s5;s2;s5s7;s1s4;s5;s7;s4;s4;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054940 0.000000 3.362272 1.372276 0.000000 2.830958 2.442823 1.519549 0.000000 4.923137 2.852943 2.448030 3.860658 0.000000 3.869570 2.439279 1.409851 2.566398 1.420641 0.000000 5.015080 1.365896 2.352813 3.710018 2.458134 2.780974 0.000000 5.406755 2.434861 2.767684 4.285675 1.413016 2.419648 1.421413 0.000000 1.898849 3.032228 2.542419 1.532005 4.805098 3.630134 4.300498 5.057887 0.000000 5.907321 4.368913 3.844459 5.122048 1.516007 2.555694 3.860686 2.559490 6.084932 0.000000 6.079420 2.458917 3.724935 4.894964 3.854359 4.296322 1.515761 2.559507 5.253444 5.118791 0.000000 2.956137 3.375799 2.175740 1.103724 4.092695 2.678361 4.520730 4.827694 2.175208 5.115084 5.827231 0.000000 3.789651 2.676429 2.143458 1.109586 4.480580 3.292516 3.977962 4.732716 2.131809 5.791077 4.977862 1.787801 0.000000 3.857652 3.418896 2.173324 2.786530 2.189951 1.095517 3.875700 3.423938 3.869844 2.778341 5.390526 2.442981 3.585239 0.000000 6.371092 3.413845 3.863130 5.380168 2.181539 3.424512 2.180427 1.096096 6.108324 2.784830 2.767201 5.913539 5.797695 4.349629 0.000000 2.425794 3.997402 3.504046 2.201282 5.824286 4.574849 5.313808 6.114708 1.100004 7.070929 6.191509 2.568660 2.453892 4.674192 7.174547 0.000000 2.436837 2.675091 2.715733 2.185606 4.896219 3.950137 3.865411 4.840589 1.099585 6.282884 4.559731 3.092204 2.562929 4.444272 5.819514 1.818480 0.000000 5.607724 4.869599 4.202477 5.335902 2.172461 2.878071 4.493377 3.282428 6.126879 1.106015 5.780518 5.217008 6.157408 2.839079 3.544378 7.093485 6.398111 0.000000 6.765229 4.887999 4.627022 6.012127 2.179165 3.474906 4.090302 2.672817 6.924817 1.103156 5.106795 6.114957 6.625949 3.848164 2.438192 7.951309 6.992542 1.786598 0.000000 6.421864 4.879481 4.201838 5.331907 2.174859 2.869964 4.511132 3.298707 6.479009 1.105975 5.804803 5.163691 5.901549 2.825673 3.566074 7.382239 6.801777 1.778327 1.787152 0.000000 5.992382 2.512547 3.883854 4.768400 4.609604 4.761859 2.151479 3.456590 4.944066 5.987089 1.100928 5.800319 4.699480 5.823957 3.826248 5.766094 4.122759 6.605715 6.091596 6.628625 0.000000 7.052458 3.201542 4.384166 5.590684 4.218127 4.819413 2.177018 2.884390 6.137654 5.337941 1.106158 6.470737 5.549186 5.900458 2.828329 7.046103 5.506830 6.145781 5.185963 5.909652 1.793666 0.000000 6.308989 3.201274 4.382641 5.587236 4.215614 4.816610 2.176180 2.884177 5.759093 5.331627 1.106072 6.500263 5.816445 5.892956 2.829048 6.735523 5.002007 5.872323 5.185123 6.161832 1.793533 1.780420 0.000000 C9H12ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:10,11,4,9,8,6,5,7,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2/rA:23ClN2C3CC3C3C3C3CCCHHHHHHHHHHHH/rB:;s2;s3;;s3s5;s2;s5s7;s1s4;s5;s7;s4;s4;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2658826 0.5815847 0.4661214 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22002 LenC2= 4186 LenP2D= 14255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.36D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -864.146072174214 -864.212899202210 -0.066827027996 -864.332021601569 -0.119122399359 -864.334549622088 -0.002528020519 -864.340918413065 -0.006368790977 -864.341112125971 -0.000193712906 -864.341128318968 -0.000016192997 -864.341134032259 -0.000005713291 -864.341240303406 -0.000106271147 -864.341240538371 -0.000000234964 -864.341240482491 0.000000055880 -864.341240709485 -0.000000226994 -864.341240715968 -0.000000006483 -864.341240716559 -0.000000000591 -864.341240716667 -0.000000000108 -864.341240716664 0.000000000003 -864.341240717 16 8.609479455768e+02 -3.346217397999e+03 9.640593911170e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 2.05D+02 7.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 6.44D+01 1.13D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 1.56D-01 5.29D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 2.67D-05 6.14D-04. 39 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 3.81D-09 8.22D-06. 3 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 3.11D-13 6.32D-08. 1 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 2.04D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.248 0.338 122.978 -13.598 1.344 81.935 204.707 1.783 229.435 -34.688 6.380 140.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.400S 2018-03-17T21:40:50.000+01:00 -100.67376 -13.98930 -9.94908 -9.94421 -9.94234 -9.93132 -9.91120 -9.90746 -9.90726 -9.90096 -9.88851 -9.15246 -6.97803 -6.96476 -6.96449 -0.86312 -0.76371 -0.74420 -0.71905 -0.66957 -0.64512 -0.62813 -0.57555 -0.53686 -0.51756 -0.45048 -0.44275 -0.42135 -0.40235 -0.38721 -0.38292 -0.37307 -0.36792 -0.35896 -0.34979 -0.34443 -0.32494 -0.32349 -0.31126 -0.30552 -0.24516 -0.24093 -0.23907 -0.22356 -0.20211 -0.05362 -0.04461 -0.01627 0.07503 0.08822 0.09207 0.10375 0.11063 0.11455 0.13396 0.14015 0.14824 0.15717 0.16296 0.16881 0.17185 0.18278 0.19032 0.19601 0.20345 0.21499 0.23881 0.24323 0.24473 0.26292 0.26786 0.27064 0.28251 0.28948 0.29798 0.31463 0.32838 0.33913 0.34957 0.36502 0.37852 0.38681 0.39262 0.40304 0.42036 0.42575 0.43472 0.43901 0.46089 0.46916 0.48006 0.51193 0.53907 0.58894 0.59654 0.61833 0.63194 0.66241 0.67255 0.70363 0.73973 0.75228 0.78557 0.79963 0.84459 0.87001 0.87710 0.90218 0.92868 0.96351 0.96892 1.00857 1.03292 1.05426 1.05856 1.07155 1.10065 1.11929 1.12510 1.16575 1.18658 1.25046 1.27113 1.28876 1.34332 1.36682 1.45548 5.91726 5.92804 5.93773 8.66173 22.33837 22.49005 22.52494 22.56501 22.62163 22.64091 22.65553 22.68666 22.75541 31.55377 217.53434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl N C C C C C C C C C H H H H H H H H H H H H -0.087844 -0.062014 0.216251 -0.498131 0.469798 -0.462375 0.149461 -0.474470 -0.562890 -0.804722 -0.789053 0.239129 0.228163 0.242778 0.238835 0.261082 0.290143 0.239461 0.226632 0.234284 0.250332 0.226702 0.228450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N C C C C C C C C C -0.087844 -0.062014 0.216251 -0.030839 0.469798 -0.219596 0.149461 -0.235635 -0.011665 -0.104346 -0.083569 0.00000 8.72245836e-01 -2.26326404e-01 5.32305475e-01 1.24248454e+02 3.38013097e-01 1.22978118e+02 -1.35983222e+01 1.34414810e+00 8.19348122e+01 -12.8408 -8.9277 -0.0030 -0.0029 -0.0023 8.3403 14.8024 23.6471 30.3542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1645 22.4198 30.2015 53.3120 144.1034 180.8875 189.6686 225.7110 263.3475 299.1272 371.9269 450.0674 508.6674 523.0720 536.4555 565.2440 594.8819 624.7773 749.4865 857.4817 880.6440 899.7448 913.6135 934.9300 967.7877 972.5287 1013.3185 1021.4383 1046.3572 1050.2883 1052.1181 1130.5738 1161.4152 1191.6260 1223.3919 1288.5902 1311.7408 1316.3128 1361.9062 1389.6328 1395.8728 1401.5924 1424.8007 1442.6097 1443.9698 1465.8928 1467.8374 1470.4217 1473.2320 1566.4438 1604.2348 2980.9914 2981.9508 2982.8281 3058.0335 3060.7763 3061.6661 3068.7244 3090.3133 3114.8081 3131.0537 3138.8569 3148.0998 1.7431 1.6228 1.0448 8.3302 3.0334 2.9301 3.8443 4.4891 2.5099 2.1319 3.2833 2.6167 5.5906 3.9588 3.1622 4.2497 5.4427 2.8080 2.8945 1.4061 2.1515 1.6746 2.0461 2.0005 2.7323 2.9131 1.5375 1.9367 1.5554 1.6527 2.3473 1.1750 1.3972 1.2906 1.4310 1.3961 2.7726 1.9762 2.7470 1.3111 1.3310 2.4643 2.2461 1.1320 1.2348 1.1770 1.0456 1.0472 1.1527 6.0489 5.7699 1.0374 1.0634 1.0384 1.0623 1.0973 1.0974 1.0904 1.0993 1.0982 1.0924 1.0930 1.1117 0.0002 0.0005 0.0006 0.0139 0.0371 0.0565 0.0815 0.1347 0.1026 0.1124 0.2676 0.3123 0.8523 0.6382 0.5362 0.8000 1.1348 0.6458 0.9580 0.6091 0.9831 0.7987 1.0063 1.0303 1.5078 1.6233 0.9302 1.1905 1.0034 1.0741 1.5309 0.8849 1.1104 1.0797 1.2619 1.3659 2.8108 2.0174 3.0020 1.4917 1.5280 2.8523 2.6865 1.3880 1.5170 1.4901 1.3274 1.3340 1.4740 8.7449 8.7489 5.4317 5.5713 5.4433 5.8529 6.0567 6.0608 6.0498 6.1853 6.2776 6.3095 6.3448 6.4912 0.4068 2.3808 0.1880 1.7465 4.2290 1.6379 1.1948 2.0343 0.7629 2.2938 14.1336 1.1289 2.9727 3.9124 1.9168 1.9863 24.7460 1.8893 6.3337 9.6778 6.7575 10.1279 4.9480 17.0838 3.7026 4.2080 1.6771 1.8921 0.0063 24.7999 3.8626 4.5125 0.2850 6.8885 2.4088 20.0776 3.8730 0.5583 1.5735 26.8173 10.2511 4.4700 9.5557 21.7070 9.5286 33.9893 17.5456 10.8557 41.0622 64.9787 91.4556 25.6273 17.1543 18.4943 26.0074 15.9717 19.8793 17.8370 18.4366 10.0242 17.8679 6.9195 12.7754 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.08 -0.03 -0.03 -0.04 -0.01 0.00 -0.05 0.00 0.00 -0.07 0.00 0.04 -0.01 0.03 0.03 -0.03 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.02 0.01 0.00 0.04 0.08 0.01 0.07 -0.08 -0.01 -0.07 -0.01 -0.09 -0.05 0.00 -0.13 0.05 0.06 -0.04 0.03 0.01 0.02 0.02 0.01 -0.02 0.05 0.02 0.02 0.09 0.08 -0.05 0.12 0.06 0.02 0.02 0.13 0.06 0.09 0.10 0.02 0.36 0.20 -0.18 -0.49 -0.59 0.13 -0.18 -0.02 0.08 -0.02 -0.03 -0.04 -0.04 0.00 -0.04 0.00 0.01 -0.07 0.01 0.04 -0.01 0.02 0.04 -0.03 0.02 -0.03 -0.02 -0.04 0.00 0.00 -0.01 0.01 0.00 0.05 0.08 0.01 0.06 -0.05 -0.01 -0.03 0.00 -0.09 -0.05 0.01 -0.12 0.05 0.06 -0.04 0.05 0.00 0.01 -0.02 0.01 -0.01 0.07 0.02 0.02 0.09 0.06 -0.06 0.13 0.04 0.02 -0.01 0.16 0.07 0.08 -0.27 -0.06 -0.49 -0.33 0.23 0.37 0.44 -0.18 0.07 -0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.01 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